Chemistry software included
Version: 1.01 License: GPL
Description: Ghemical a very versatile simulation engine for molecular modeling and quantum-mechanical calculations. Its friendly GUI is suitable for beginners.
Version: 9 License: GPL
Description: Jmol is a free, open source molecule viewer written in Java. It runs as a standalone application and as a web browser applet.
Version: 2.2.2 License: GPL
Description: MPQC computes properties of atoms and molecules from first principles using the time independent Schrödinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language.
Open BabelHomepage: http://openbabel.sourceforge.net/
Version: 1.100.2 License: GPL
Description: Open Babel is a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry.
List of supported file formats
Version: 3.2.2 License: GPL
Description: The PSI3 suite of quantum chemical programs is designed for efficient, high-accuracy calculations of properties of small to medium-sized molecules. The package's current capabilities include a variety of Hartree-Fock, coupled cluster, complete-active-space self-consistent-field, and multi-reference configuration interaction models. Molecular point-group symmetry is utilized throughout to maximize efficiency. The latest version of the code, PSI 3.2, rests upon a completely rewritten infrastructure relative to previous versions of the package. Non-standard computations are possible using a customizable input format. Package highlights include:
Version: 220.127.116.11.1 License: click here
Description: RasMol is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules. The program is aimed at display, teaching and generation of publication quality images. The program has been developed at the University of Edinburgh's Biocomputing Research Unit and the Biomolecular Structure Department at Glaxo Research and Development, Greenford, UK.
RasMol reads in molecular co-ordinate files in a number of formats and interactively displays the molecule on the screen in a variety of colour schemes and representations.
Currently supported input file formats include Brookhaven Protein Databank (PDB), Tripos' Alchemy and Sybyl Mol2 formats, Molecular Design Limited's (MDL) Mol file format, Minnesota Supercomputer Center's (MSC) XMol XYZ format and CHARMm format files. If connectivity information and/or secondary structure information is not contained in the file this is calculated automatically.
Version: 1.8.5 License: GPL
Description: XDrawChem is a two-dimensional molecule drawing program for Unix operating systems. It is similar in functionality to other molecule drawing programs such as ChemDraw (TM, CambridgeSoft). It can read and write MDL Molfiles, and read ChemDraw text and binary files, to allow sharing between XDrawChem and other chemistry applications, and it can create images in popular formats like PNG and EPS.
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